期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 111, 期 26, 页码 9157-9165出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0717746
关键词
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Alloy nanoclusters (nanoalloys) are of interest because of their novel properties compared to bulk alloys. In this paper, the thermal behavior, including melting, of 55 atom Ag-Au nanoalloys has been investigated by molecular dynamics simulations using the Gupta many-body potential. Single melting runs exhibit a sharp transition from the cluster ground structures to the melt, while averaged results indicate that melting occurs in a size- and composition-dependent temperature range. The transition point (melting point) decreases with increasing Au concentration. Gold-rich AunAg55-n nanoalloys with n = 30-55 exhibit a very smooth transition from the ground state to their undercooled melt. Their thermal stability is influenced by the glass transition behavior of the pure amorphous Au-55 cluster.
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